ethyl 4-[3-[3-(2-acetyloxyethoxy)phenyl]-4-cyanopyrrol-1-yl]benzoate

C24H22N2O5 — CID 59477852

IUPACethyl 4-[3-[3-(2-acetyloxyethoxy)phenyl]-4-cyanopyrrol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2cc(C#N)c(-c3cccc(OCCOC(C)=O)c3)c2)cc1
InChIInChI=1S/C24H22N2O5/c1-3-29-24(28)18-7-9-21(10-8-18)26-15-20(14-25)23(16-26)19-5-4-6-22(13-19)31-12-11-30-17(2)27/h4-10,13,15-16H,3,11-12H2,1-2H3
InChIKeyATIRTRUAMCZEAH-UHFFFAOYSA-N
MW418.45 g/mol
LogP4.13
Rot. Bonds8

About ethyl 4-[3-[3-(2-acetyloxyethoxy)phenyl]-4-cyanopyrrol-1-yl]benzoate

ethyl 4-[3-[3-(2-acetyloxyethoxy)phenyl]-4-cyanopyrrol-1-yl]benzoate (PubChem CID 59477852) has the molecular formula C24H22N2O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is ethyl 4-[3-[3-(2-acetyloxyethoxy)phenyl]-4-cyanopyrrol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[3-(2-acetyloxyethoxy)phenyl]-4-cyanopyrrol-1-yl]benzoate
PubChem CID59477852
Molecular FormulaC24H22N2O5
Molecular Weight418.45 g/mol
Exact Mass418.15
IUPAC Nameethyl 4-[3-[3-(2-acetyloxyethoxy)phenyl]-4-cyanopyrrol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2cc(C#N)c(-c3cccc(OCCOC(C)=O)c3)c2)cc1
InChIInChI=1S/C24H22N2O5/c1-3-29-24(28)18-7-9-21(10-8-18)26-15-20(14-25)23(16-26)19-5-4-6-22(13-19)31-12-11-30-17(2)27/h4-10,13,15-16H,3,11-12H2,1-2H3
InChIKeyATIRTRUAMCZEAH-UHFFFAOYSA-N
XLogP4.13
TPSA90.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[3-[2-(2-acetyloxyethoxy)phenyl]-4-cyanopyrrol-1-yl]benzoate
CID 59477553
4-[3-cyano-4-[3-[(3-methoxyphenyl)methoxy]phenyl]pyrrol-1-yl]benzoic acid
CID 59477568
ethyl 4-(3-cyano-4-phenylpyrrol-1-yl)-3-fluorobenzoate
CID 59477932
ethyl 4-(3-cyano-4-cyclopropylpyrrol-1-yl)benzoate
CID 59478126
3-[3-[(3-ethylphenyl)methoxy]phenyl]-4-ethynyl-1-(4-prop-1-en-2-ylphenyl)pyrrole
CID 145494199
4-[3-[3-[(2-methylphenyl)methoxy]phenyl]-4-prop-1-ynylpyrrol-1-yl]benzoic acid
CID 145494168
ethyl 4-[6-(2-acetyloxyethoxy)-3-cyanoindol-1-yl]-2-(methoxymethoxy)benzoate
CID 58437346
4-(3-cyano-4-phenylpyrrol-1-yl)-2-methylbenzoic acid
CID 118052357
methyl 4-[3-(4-chlorophenyl)-4-cyanopyrrol-1-yl]benzoate
CID 58003631
4-[3-cyano-4-(2-ethoxyphenyl)pyrrol-1-yl]benzoic acid
CID 145494387
ethyl 4-(3-cyanophenyl)benzoate
CID 71764677
ethyl 4-pyrrol-1-ylbenzoate
CID 2736468

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[3-(2-acetyloxyethoxy)phenyl]-4-cyanopyrrol-1-yl]benzoate?
The IUPAC name of ethyl 4-[3-[3-(2-acetyloxyethoxy)phenyl]-4-cyanopyrrol-1-yl]benzoate (CID 59477852) is ethyl 4-[3-[3-(2-acetyloxyethoxy)phenyl]-4-cyanopyrrol-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-[3-(2-acetyloxyethoxy)phenyl]-4-cyanopyrrol-1-yl]benzoate?
The canonical SMILES for ethyl 4-[3-[3-(2-acetyloxyethoxy)phenyl]-4-cyanopyrrol-1-yl]benzoate is CCOC(=O)c1ccc(-n2cc(C#N)c(-c3cccc(OCCOC(C)=O)c3)c2)cc1.
What is the InChIKey of ethyl 4-[3-[3-(2-acetyloxyethoxy)phenyl]-4-cyanopyrrol-1-yl]benzoate?
The InChIKey is ATIRTRUAMCZEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O5/c1-3-29-24(28)18-7-9-21(10-8-18)26-15-20(14-25)23(16-26)19-5-4-6-22(13-19)31-12-11-30-17(2)27/h4-10,13,15-16H,3,11-12H2,1-2H3.
What are the key properties of ethyl 4-[3-[3-(2-acetyloxyethoxy)phenyl]-4-cyanopyrrol-1-yl]benzoate?
ethyl 4-[3-[3-(2-acetyloxyethoxy)phenyl]-4-cyanopyrrol-1-yl]benzoate has a molecular weight of 418.45 g/mol, XLogP of 4.13, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[3-(2-acetyloxyethoxy)phenyl]-4-cyanopyrrol-1-yl]benzoate is sourced from PubChem (CID 59477852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).